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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -195.886758 |
| Energy at 298.15K | -195.898415 |
| HF Energy | -195.162968 |
| Nuclear repulsion energy | 187.643017 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3175 | 2979 | 91.36 | |||
| 2 | A | 3161 | 2966 | 18.24 | |||
| 3 | A | 3161 | 2966 | 21.99 | |||
| 4 | A | 3156 | 2961 | 9.72 | |||
| 5 | A | 3147 | 2953 | 24.33 | |||
| 6 | A | 3122 | 2930 | 40.92 | |||
| 7 | A | 3108 | 2916 | 32.53 | |||
| 8 | A | 3106 | 2914 | 16.48 | |||
| 9 | A | 3100 | 2909 | 32.00 | |||
| 10 | A | 3097 | 2906 | 19.09 | |||
| 11 | A | 1590 | 1492 | 0.13 | |||
| 12 | A | 1564 | 1467 | 3.80 | |||
| 13 | A | 1563 | 1467 | 2.60 | |||
| 14 | A | 1556 | 1460 | 4.85 | |||
| 15 | A | 1551 | 1455 | 0.11 | |||
| 16 | A | 1404 | 1318 | 0.01 | |||
| 17 | A | 1402 | 1316 | 0.03 | |||
| 18 | A | 1398 | 1311 | 0.07 | |||
| 19 | A | 1375 | 1290 | 0.67 | |||
| 20 | A | 1344 | 1261 | 0.01 | |||
| 21 | A | 1322 | 1241 | 1.04 | |||
| 22 | A | 1283 | 1204 | 0.25 | |||
| 23 | A | 1276 | 1197 | 0.52 | |||
| 24 | A | 1248 | 1171 | 0.42 | |||
| 25 | A | 1231 | 1155 | 0.00 | |||
| 26 | A | 1102 | 1034 | 0.03 | |||
| 27 | A | 1081 | 1014 | 0.00 | |||
| 28 | A | 1037 | 973 | 0.53 | |||
| 29 | A | 999 | 937 | 1.33 | |||
| 30 | A | 949 | 890 | 1.74 | |||
| 31 | A | 942 | 884 | 1.68 | |||
| 32 | A | 923 | 866 | 0.42 | |||
| 33 | A | 904 | 848 | 0.57 | |||
| 34 | A | 854 | 801 | 0.27 | |||
| 35 | A | 795 | 746 | 0.89 | |||
| 36 | A | 629 | 590 | 0.15 | |||
| 37 | A | 564 | 529 | 0.99 | |||
| 38 | A | 278 | 261 | 0.00 | |||
| 39 | A | 2 | 2 | 0.00 |
| A | B | C |
|---|---|---|
| 0.21717 | 0.21705 | 0.12559 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.660 | -1.065 | 0.259 |
| C2 | 0.137 | 1.280 | 0.128 |
| C3 | -1.201 | 0.503 | 0.015 |
| C4 | -0.816 | -0.988 | -0.156 |
| C5 | 1.229 | 0.265 | -0.245 |
| H6 | 0.290 | 1.617 | 1.159 |
| H7 | 0.158 | 2.171 | -0.507 |
| H8 | -1.798 | 0.853 | -0.833 |
| H9 | -1.811 | 0.651 | 0.912 |
| H10 | -0.911 | -1.283 | -1.207 |
| H11 | -1.457 | -1.657 | 0.426 |
| H12 | 1.173 | -1.941 | -0.152 |
| H13 | 0.745 | -1.112 | 1.352 |
| H14 | 1.351 | 0.221 | -1.335 |
| H15 | 2.204 | 0.512 | 0.186 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4062 | 2.4459 | 1.5350 | 1.5313 | 2.8535 | 3.3632 | 3.3036 | 3.0784 | 2.1603 | 2.2047 | 1.0948 | 1.0974 | 2.1608 | 2.2083 | C2 | 2.4062 | 1.5517 | 2.4761 | 1.5372 | 1.0958 | 1.0944 | 2.2022 | 2.1920 | 3.0741 | 3.3549 | 3.3949 | 2.7550 | 2.1756 | 2.2060 | C3 | 2.4459 | 1.5517 | 1.5490 | 2.4557 | 2.1851 | 2.2147 | 1.0944 | 1.0946 | 2.1830 | 2.2134 | 3.4113 | 2.8605 | 2.9004 | 3.4098 | C4 | 1.5350 | 2.4761 | 1.5490 | 2.3994 | 3.1205 | 3.3244 | 2.1936 | 2.1943 | 1.0961 | 1.0945 | 2.2055 | 2.1734 | 2.7465 | 3.3892 | C5 | 1.5313 | 1.5372 | 2.4557 | 2.3994 | 2.1643 | 2.2024 | 3.1393 | 3.2755 | 2.8110 | 3.3700 | 2.2079 | 2.1633 | 1.0972 | 1.0948 | H6 | 2.8535 | 1.0958 | 2.1851 | 3.1205 | 2.1643 | 1.7607 | 2.9852 | 2.3255 | 3.9311 | 3.7826 | 3.8934 | 2.7738 | 3.0486 | 2.4151 | H7 | 3.3632 | 1.0944 | 2.2147 | 3.3244 | 2.2024 | 1.7607 | 2.3816 | 2.8641 | 3.6832 | 4.2586 | 4.2503 | 3.8183 | 2.4310 | 2.7236 | H8 | 3.3036 | 2.2022 | 1.0944 | 2.1936 | 3.1393 | 2.9852 | 2.3816 | 1.7566 | 2.3425 | 2.8289 | 4.1350 | 3.8860 | 3.2503 | 4.1441 | H9 | 3.0784 | 2.1920 | 1.0946 | 2.1943 | 3.2755 | 2.3255 | 2.8641 | 1.7566 | 3.0062 | 2.3846 | 4.0930 | 3.1358 | 3.9021 | 4.0825 | H10 | 2.1603 | 3.0741 | 2.1830 | 1.0961 | 2.8110 | 3.9311 | 3.6832 | 2.3425 | 3.0062 | 1.7623 | 2.4277 | 3.0530 | 2.7194 | 3.8565 | H11 | 2.2047 | 3.3549 | 2.2134 | 1.0945 | 3.3700 | 3.7826 | 4.2586 | 2.8289 | 2.3846 | 1.7623 | 2.7079 | 2.4496 | 3.8092 | 4.2622 | H12 | 1.0948 | 3.3949 | 3.4113 | 2.2055 | 2.2079 | 3.8934 | 4.2503 | 4.1350 | 4.0930 | 2.4277 | 2.7079 | 1.7693 | 2.4707 | 2.6822 | H13 | 1.0974 | 2.7550 | 2.8605 | 2.1734 | 2.1633 | 2.7738 | 3.8183 | 3.8860 | 3.1358 | 3.0530 | 2.4496 | 1.7693 | 3.0597 | 2.4753 | H14 | 2.1608 | 2.1756 | 2.9004 | 2.7465 | 1.0972 | 3.0486 | 2.4310 | 3.2503 | 3.9021 | 2.7194 | 3.8092 | 2.4707 | 3.0597 | 1.7683 | H15 | 2.2083 | 2.2060 | 3.4098 | 3.3892 | 1.0948 | 2.4151 | 2.7236 | 4.1441 | 4.0825 | 3.8565 | 4.2622 | 2.6822 | 2.4753 | 1.7683 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 104.949 | C1 | C4 | H10 | 109.246 | |
| C1 | C4 | H11 | 112.882 | C1 | C5 | C2 | 103.290 | |
| C1 | C5 | H14 | 109.482 | C1 | C5 | H15 | 113.434 | |
| C2 | C3 | C4 | 105.982 | C2 | C3 | H8 | 111.492 | |
| C2 | C3 | H9 | 110.670 | C2 | C5 | H14 | 110.229 | |
| C2 | C5 | H15 | 112.812 | C3 | C2 | C5 | 105.314 | |
| C3 | C2 | H6 | 110.054 | C3 | C2 | H7 | 112.498 | |
| C3 | C4 | H10 | 110.056 | C3 | C4 | H11 | 112.575 | |
| C4 | C1 | C5 | 102.981 | C4 | C1 | H12 | 112.931 | |
| C4 | C1 | H13 | 110.199 | C4 | C3 | H8 | 110.994 | |
| C4 | C3 | H9 | 111.041 | C5 | C1 | H12 | 113.395 | |
| C5 | C1 | H13 | 109.661 | C5 | C2 | H6 | 109.430 | |
| C5 | C2 | H7 | 112.542 | H6 | C2 | H7 | 107.007 | |
| H8 | C3 | H9 | 106.733 | H10 | C4 | H11 | 107.121 | |
| H12 | C1 | H13 | 107.629 | H14 | C5 | H15 | 107.555 |